Tetramethylammonium Cation: Directionality and Covalency in Its Interactions with Halide Ions.

ABSTRACT: The degree of interpenetration of the van der Waals crusts of two atoms, represented by a penetration index, is defined to better quantify the meaning of the nonbonding contact distances between two atoms, which should allow us to compare different atom pairs on the same footing. The structural trends of the intermolecular contacts between the tetramethylammonium cation (TMA) and halogen atoms are reviewed, and a computational study of model X···TMA ion pairs (X = F, Cl, Br, I, Au) is presented. The results disclose two energy minima, in each of which the anion simultaneously interacts with three hydrogen atoms. The bonding mechanisms in the two cases are discussed based on the results of the tools of the trade that provide a consistent picture in which a distribution of charges significan

SUBMITTER: Gil DM 

PROVIDER: S-EPMC9214700 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature